3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

C20H30ClN7 — CID 126642237

IUPAC3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCN1CCCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H30ClN7/c1-26-9-2-10-28(18(14-26)13-15-3-5-16(21)6-4-15)17-7-11-27(12-8-17)20-23-19(22)24-25-20/h3-6,17-18H,2,7-14H2,1H3,(H3,22,23,24,25)/t18-/m0/s1
InChIKeyXARZYNRKMVTJCA-SFHVURJKSA-N
MW403.96 g/mol
LogP2.26
Rot. Bonds4

About 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126642237) has the molecular formula C20H30ClN7 and a molecular weight of 403.96 g/mol. Its IUPAC name is 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID126642237
Molecular FormulaC20H30ClN7
Molecular Weight403.96 g/mol
Exact Mass403.23
IUPAC Name3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCN1CCCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H30ClN7/c1-26-9-2-10-28(18(14-26)13-15-3-5-16(21)6-4-15)17-7-11-27(12-8-17)20-23-19(22)24-25-20/h3-6,17-18H,2,7-14H2,1H3,(H3,22,23,24,25)/t18-/m0/s1
InChIKeyXARZYNRKMVTJCA-SFHVURJKSA-N
XLogP2.26
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126642237) is 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is CN1CCCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is XARZYNRKMVTJCA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30ClN7/c1-26-9-2-10-28(18(14-26)13-15-3-5-16(21)6-4-15)17-7-11-27(12-8-17)20-23-19(22)24-25-20/h3-6,17-18H,2,7-14H2,1H3,(H3,22,23,24,25)/t18-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 403.96 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126642237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).